REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2auy_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.043 0.000 2.045 2 D CA 0.000 54.031 54.000 0.052 0.000 0.868 2 D CB 0.000 40.813 40.800 0.021 0.000 0.688 3 S N 0.387 116.129 115.700 0.071 0.000 2.536 3 S HA 0.809 5.274 4.470 -0.008 0.000 0.287 3 S C -1.185 173.477 174.600 0.102 0.000 1.101 3 S CA -0.780 57.459 58.200 0.066 0.000 0.950 3 S CB 2.886 66.107 63.200 0.035 0.000 1.056 3 S HN 0.123 nan 8.310 nan 0.000 0.481 4 L N 1.637 122.928 121.223 0.114 0.000 2.482 4 L HA 0.859 5.195 4.340 -0.008 0.000 0.263 4 L C -1.114 175.812 176.870 0.093 0.000 0.957 4 L CA 0.211 55.144 54.840 0.156 0.000 0.836 4 L CB 2.114 44.330 42.059 0.262 0.000 1.324 4 L HN 1.198 nan 8.230 nan 0.000 0.406 5 S N 2.799 118.526 115.700 0.046 0.000 2.537 5 S HA 0.926 5.391 4.470 -0.008 0.000 0.270 5 S C -1.096 173.438 174.600 -0.110 0.000 1.142 5 S CA -0.614 57.507 58.200 -0.132 0.000 0.870 5 S CB 1.614 64.731 63.200 -0.138 0.000 1.112 5 S HN 1.042 nan 8.310 nan 0.000 0.466 6 F N -1.469 118.339 119.950 -0.236 0.000 2.678 6 F HA 0.950 5.472 4.527 -0.009 0.000 0.308 6 F C -0.421 175.145 175.800 -0.390 0.000 1.118 6 F CA -0.703 57.066 58.000 -0.386 0.000 0.959 6 F CB 1.173 39.766 39.000 -0.678 0.000 1.305 6 F HN 0.965 nan 8.300 nan 0.000 0.443 7 G N 1.161 109.859 108.800 -0.170 0.000 2.732 7 G HA2 0.608 4.563 3.960 -0.008 0.000 0.295 7 G HA3 0.608 4.563 3.960 -0.008 0.000 0.295 7 G C -2.376 172.385 174.900 -0.233 0.000 1.456 7 G CA -0.687 44.328 45.100 -0.142 0.000 1.050 7 G HN 0.515 nan 8.290 nan 0.000 0.525 8 F N 2.976 122.893 119.950 -0.056 0.000 2.307 8 F HA 0.356 4.879 4.527 -0.008 0.000 0.369 8 F C -1.617 174.039 175.800 -0.241 0.000 1.076 8 F CA -2.155 55.698 58.000 -0.245 0.000 1.149 8 F CB 2.677 41.302 39.000 -0.624 0.000 1.410 8 F HN 0.300 nan 8.300 nan 0.000 0.481 9 P HA -0.062 nan 4.420 nan 0.000 0.218 9 P C 0.316 177.614 177.300 -0.005 0.000 1.149 9 P CA 1.302 64.408 63.100 0.011 0.000 0.817 9 P CB 0.255 31.959 31.700 0.006 0.000 0.785 10 T N -5.242 109.271 114.554 -0.069 0.000 2.754 10 T HA 0.541 4.886 4.350 -0.008 0.000 0.296 10 T C -1.247 173.344 174.700 -0.182 0.000 1.205 10 T CA -0.703 61.379 62.100 -0.031 0.000 1.009 10 T CB 0.851 69.762 68.868 0.072 0.000 1.368 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.442 121.509 119.950 0.195 0.000 2.564 11 F HA 0.482 5.004 4.527 -0.009 0.000 0.361 11 F C -2.579 173.321 175.800 0.167 0.000 1.161 11 F CA -2.087 56.035 58.000 0.203 0.000 1.198 11 F CB 1.195 40.272 39.000 0.128 0.000 1.424 11 F HN 0.296 nan 8.300 nan 0.000 0.517 12 P HA 0.024 nan 4.420 nan 0.000 0.271 12 P C 0.847 178.275 177.300 0.212 0.000 1.233 12 P CA 0.210 63.432 63.100 0.203 0.000 0.789 12 P CB 0.810 32.604 31.700 0.157 0.000 0.951 13 S N -0.283 115.502 115.700 0.142 0.000 2.423 13 S HA -0.134 4.331 4.470 -0.008 0.000 0.231 13 S C 0.768 175.434 174.600 0.109 0.000 1.014 13 S CA 0.930 59.194 58.200 0.107 0.000 0.965 13 S CB -0.933 62.301 63.200 0.056 0.000 0.785 13 S HN 0.580 nan 8.310 nan 0.000 0.495 14 D N 2.062 122.533 120.400 0.117 0.000 2.713 14 D HA 0.160 4.796 4.640 -0.008 0.000 0.229 14 D C -0.254 176.140 176.300 0.157 0.000 1.136 14 D CA -0.305 53.761 54.000 0.109 0.000 1.010 14 D CB -0.220 40.629 40.800 0.081 0.000 1.084 14 D HN 0.163 nan 8.370 nan 0.000 0.495 15 Q N 0.996 120.925 119.800 0.214 0.000 2.293 15 Q HA 0.214 4.550 4.340 -0.008 0.000 0.251 15 Q C 0.765 176.892 176.000 0.212 0.000 0.930 15 Q CA -0.253 55.720 55.803 0.283 0.000 0.893 15 Q CB 2.100 31.094 28.738 0.426 0.000 1.215 15 Q HN 0.263 nan 8.270 nan 0.000 0.425 16 K N 0.906 121.406 120.400 0.167 0.000 2.474 16 K HA 0.173 4.488 4.320 -0.008 0.000 0.202 16 K C 0.258 176.868 176.600 0.017 0.000 1.248 16 K CA 0.185 56.522 56.287 0.085 0.000 0.946 16 K CB 0.739 33.270 32.500 0.051 0.000 1.102 16 K HN 0.396 nan 8.250 nan 0.000 0.541 17 N N 0.963 119.668 118.700 0.008 0.000 2.238 17 N HA 0.173 4.908 4.740 -0.008 0.000 0.222 17 N C -0.286 175.061 175.510 -0.272 0.000 1.133 17 N CA 0.088 53.009 53.050 -0.214 0.000 0.854 17 N CB 1.011 39.278 38.487 -0.367 0.000 1.041 17 N HN 0.066 nan 8.380 nan 0.000 0.510 18 L N 1.043 122.191 121.223 -0.125 0.000 2.329 18 L HA 0.548 4.883 4.340 -0.008 0.000 0.279 18 L C -0.062 176.575 176.870 -0.388 0.000 1.014 18 L CA -0.678 53.981 54.840 -0.303 0.000 0.814 18 L CB 2.174 43.937 42.059 -0.493 0.000 1.257 18 L HN -0.177 nan 8.230 nan 0.000 0.424 19 I N 2.880 123.218 120.570 -0.386 0.000 2.307 19 I HA 0.257 4.423 4.170 -0.008 0.000 0.289 19 I C -0.736 175.183 176.117 -0.331 0.000 1.021 19 I CA -0.205 60.951 61.300 -0.239 0.000 1.224 19 I CB 0.657 38.568 38.000 -0.149 0.000 1.376 19 I HN 0.321 nan 8.210 nan 0.000 0.470 20 F N 5.104 125.035 119.950 -0.031 0.000 2.408 20 F HA 0.435 4.956 4.527 -0.009 0.000 0.344 20 F C 0.466 176.246 175.800 -0.033 0.000 1.112 20 F CA -0.321 57.658 58.000 -0.035 0.000 1.096 20 F CB 1.009 39.986 39.000 -0.038 0.000 1.129 20 F HN 0.390 nan 8.300 nan 0.000 0.486 21 Q N 1.588 121.458 119.800 0.117 0.000 2.394 21 Q HA 0.622 4.958 4.340 -0.008 0.000 0.273 21 Q C 0.432 176.456 176.000 0.039 0.000 1.089 21 Q CA -0.604 55.231 55.803 0.054 0.000 0.812 21 Q CB 2.538 31.284 28.738 0.013 0.000 1.353 21 Q HN 0.897 nan 8.270 nan 0.000 0.438 22 G N 2.117 110.926 108.800 0.014 0.000 2.550 22 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.277 22 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.277 22 G C -0.108 174.794 174.900 0.003 0.000 1.190 22 G CA 0.303 45.401 45.100 -0.004 0.000 0.971 22 G HN 0.750 nan 8.290 nan 0.000 0.559 23 D N 1.920 122.317 120.400 -0.005 0.000 2.339 23 D HA 0.414 5.049 4.640 -0.008 0.000 0.217 23 D C 1.457 177.758 176.300 0.001 0.000 1.050 23 D CA 0.833 54.827 54.000 -0.009 0.000 0.856 23 D CB -0.071 40.720 40.800 -0.016 0.000 0.922 23 D HN 0.864 nan 8.370 nan 0.000 0.518 24 A N 1.554 124.397 122.820 0.039 0.000 2.540 24 A HA 0.260 4.575 4.320 -0.008 0.000 0.239 24 A C 0.499 178.112 177.584 0.048 0.000 1.061 24 A CA 0.305 52.392 52.037 0.083 0.000 0.758 24 A CB 0.106 19.207 19.000 0.168 0.000 0.991 24 A HN 0.251 nan 8.150 nan 0.000 0.502 25 Q N 1.318 121.107 119.800 -0.017 0.000 2.578 25 Q HA 0.577 4.912 4.340 -0.008 0.000 0.284 25 Q C -1.528 174.409 176.000 -0.104 0.000 0.960 25 Q CA -1.056 54.633 55.803 -0.189 0.000 0.809 25 Q CB 0.846 29.474 28.738 -0.183 0.000 1.462 25 Q HN 0.421 nan 8.270 nan 0.000 0.392 26 I N 1.678 122.159 120.570 -0.148 0.000 2.395 26 I HA 0.396 4.561 4.170 -0.008 0.000 0.289 26 I C -0.400 175.707 176.117 -0.016 0.000 1.023 26 I CA -0.052 61.232 61.300 -0.028 0.000 1.350 26 I CB 0.601 38.619 38.000 0.031 0.000 1.409 26 I HN 0.634 nan 8.210 nan 0.000 0.507 27 K N 5.231 125.642 120.400 0.019 0.000 2.553 27 K HA 0.301 4.617 4.320 -0.008 0.000 0.250 27 K C -0.518 176.114 176.600 0.053 0.000 0.953 27 K CA -0.699 55.602 56.287 0.024 0.000 0.800 27 K CB 1.622 34.129 32.500 0.011 0.000 1.243 27 K HN 0.553 nan 8.250 nan 0.000 0.435 28 N N 2.656 121.390 118.700 0.056 0.000 2.727 28 N HA -0.227 4.508 4.740 -0.008 0.000 0.251 28 N C -0.980 174.590 175.510 0.100 0.000 1.040 28 N CA 0.243 53.334 53.050 0.069 0.000 0.712 28 N CB -0.875 37.647 38.487 0.059 0.000 0.912 28 N HN 0.825 nan 8.380 nan 0.000 0.545 29 N N -2.325 116.450 118.700 0.124 0.000 2.693 29 N HA -0.238 4.498 4.740 -0.008 0.000 0.249 29 N C -0.543 175.122 175.510 0.257 0.000 1.119 29 N CA 1.499 54.657 53.050 0.181 0.000 0.717 29 N CB -0.620 37.954 38.487 0.146 0.000 1.071 29 N HN 0.750 nan 8.380 nan 0.000 0.555 30 A N -1.427 121.521 122.820 0.213 0.000 2.556 30 A HA 0.761 5.076 4.320 -0.008 0.000 0.294 30 A C -0.530 177.078 177.584 0.041 0.000 1.091 30 A CA -0.585 51.578 52.037 0.209 0.000 0.704 30 A CB 1.585 20.674 19.000 0.148 0.000 1.300 30 A HN 0.031 nan 8.150 nan 0.000 0.406 31 V N 2.538 122.348 119.914 -0.173 0.000 2.385 31 V HA 0.269 4.384 4.120 -0.008 0.000 0.269 31 V C -0.474 175.549 176.094 -0.118 0.000 1.043 31 V CA -0.400 61.746 62.300 -0.257 0.000 0.906 31 V CB 1.086 32.548 31.823 -0.601 0.000 0.995 31 V HN 0.765 nan 8.190 nan 0.000 0.467 32 Q N 4.982 124.755 119.800 -0.044 0.000 2.421 32 Q HA 0.373 4.709 4.340 -0.008 0.000 0.242 32 Q C 0.843 176.844 176.000 0.001 0.000 1.024 32 Q CA -0.141 55.661 55.803 -0.002 0.000 0.891 32 Q CB 1.510 30.255 28.738 0.012 0.000 1.222 32 Q HN 0.696 nan 8.270 nan 0.000 0.483 33 L N 0.860 122.083 121.223 0.001 0.000 2.093 33 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 33 L C 1.149 178.021 176.870 0.003 0.000 1.085 33 L CA 1.188 56.021 54.840 -0.012 0.000 0.755 33 L CB -0.194 41.836 42.059 -0.048 0.000 0.904 33 L HN 0.472 nan 8.230 nan 0.000 0.435 34 T N -2.536 112.052 114.554 0.056 0.000 2.895 34 T HA 0.278 4.623 4.350 -0.008 0.000 0.283 34 T C -0.238 174.494 174.700 0.053 0.000 1.014 34 T CA -0.919 61.217 62.100 0.060 0.000 1.037 34 T CB 2.286 71.243 68.868 0.149 0.000 1.006 34 T HN -0.032 nan 8.240 nan 0.000 0.468 35 K N 1.286 121.699 120.400 0.022 0.000 2.469 35 K HA 0.288 4.604 4.320 -0.008 0.000 0.274 35 K C 0.075 176.678 176.600 0.005 0.000 0.983 35 K CA -0.011 56.277 56.287 0.002 0.000 0.974 35 K CB 0.107 32.596 32.500 -0.018 0.000 0.913 35 K HN 0.957 nan 8.250 nan 0.000 0.493 36 T N 0.020 114.570 114.554 -0.006 0.000 2.883 36 T HA 0.319 4.664 4.350 -0.008 0.000 0.296 36 T C -0.674 174.011 174.700 -0.024 0.000 1.117 36 T CA -1.037 61.057 62.100 -0.009 0.000 1.006 36 T CB 1.374 70.248 68.868 0.009 0.000 1.191 36 T HN 0.664 nan 8.240 nan 0.000 0.508 37 D N 0.277 120.660 120.400 -0.029 0.000 2.478 37 D HA 0.384 5.019 4.640 -0.008 0.000 0.274 37 D C 1.387 177.676 176.300 -0.018 0.000 1.234 37 D CA -0.621 53.361 54.000 -0.031 0.000 1.069 37 D CB -0.144 40.633 40.800 -0.038 0.000 1.113 37 D HN 0.344 nan 8.370 nan 0.000 0.571 38 S N -0.663 115.026 115.700 -0.018 0.000 2.383 38 S HA -0.178 4.287 4.470 -0.008 0.000 0.229 38 S C 1.308 175.904 174.600 -0.006 0.000 1.030 38 S CA 1.306 59.499 58.200 -0.012 0.000 1.002 38 S CB -0.716 62.477 63.200 -0.012 0.000 0.829 38 S HN 0.670 nan 8.310 nan 0.000 0.467 39 N N 0.401 119.099 118.700 -0.004 0.000 2.322 39 N HA 0.166 4.901 4.740 -0.008 0.000 0.194 39 N C 0.959 176.473 175.510 0.008 0.000 1.126 39 N CA 0.788 53.839 53.050 0.003 0.000 0.845 39 N CB 0.244 38.734 38.487 0.004 0.000 0.976 39 N HN 0.446 nan 8.380 nan 0.000 0.475 40 G N 0.436 109.240 108.800 0.006 0.000 2.141 40 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.242 40 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.242 40 G C -0.558 174.355 174.900 0.021 0.000 0.982 40 G CA -0.265 44.843 45.100 0.014 0.000 0.662 40 G HN 0.461 nan 8.290 nan 0.000 0.527 41 N N 1.827 120.536 118.700 0.015 0.000 2.498 41 N HA 0.550 5.286 4.740 -0.008 0.000 0.287 41 N C -2.001 173.519 175.510 0.017 0.000 1.097 41 N CA -1.343 51.724 53.050 0.028 0.000 0.973 41 N CB 1.640 40.143 38.487 0.025 0.000 1.153 41 N HN 0.146 nan 8.380 nan 0.000 0.472 42 P HA 0.022 nan 4.420 nan 0.000 0.269 42 P C -0.687 176.534 177.300 -0.132 0.000 1.209 42 P CA -0.237 62.906 63.100 0.070 0.000 0.776 42 P CB 0.792 32.629 31.700 0.227 0.000 0.876 43 V N -0.752 119.052 119.914 -0.183 0.000 3.046 43 V HA 0.877 4.992 4.120 -0.008 0.000 0.316 43 V C -0.067 175.842 176.094 -0.308 0.000 1.104 43 V CA -1.320 60.747 62.300 -0.389 0.000 1.006 43 V CB 1.266 32.965 31.823 -0.207 0.000 1.058 43 V HN 0.713 nan 8.190 nan 0.000 0.440 44 A N 1.131 123.737 122.820 -0.356 0.000 2.296 44 A HA 0.657 4.973 4.320 -0.008 0.000 0.264 44 A C 0.801 178.360 177.584 -0.042 0.000 1.097 44 A CA 0.278 52.265 52.037 -0.084 0.000 0.811 44 A CB -0.096 18.884 19.000 -0.034 0.000 1.072 44 A HN 2.179 nan 8.150 nan 0.000 0.495 45 S N -0.714 114.986 115.700 -0.001 0.000 3.386 45 S HA -0.100 4.365 4.470 -0.008 0.000 0.403 45 S C -0.060 174.530 174.600 -0.017 0.000 0.893 45 S CA 1.116 59.310 58.200 -0.011 0.000 1.336 45 S CB -1.531 61.658 63.200 -0.019 0.000 0.925 45 S HN 1.626 nan 8.310 nan 0.000 0.589 46 T N 0.925 115.474 114.554 -0.009 0.000 2.956 46 T HA 0.642 4.988 4.350 -0.008 0.000 0.312 46 T C -0.863 173.818 174.700 -0.031 0.000 1.151 46 T CA -0.452 61.639 62.100 -0.017 0.000 1.024 46 T CB 1.508 70.373 68.868 -0.005 0.000 1.140 46 T HN 0.301 nan 8.240 nan 0.000 0.473 47 V N 2.781 122.669 119.914 -0.043 0.000 2.841 47 V HA 0.964 5.079 4.120 -0.008 0.000 0.310 47 V C 0.396 176.454 176.094 -0.060 0.000 1.090 47 V CA -0.471 61.788 62.300 -0.069 0.000 0.930 47 V CB 2.012 33.792 31.823 -0.072 0.000 1.014 47 V HN 1.231 nan 8.190 nan 0.000 0.425 48 G N 3.347 112.102 108.800 -0.075 0.000 2.742 48 G HA2 0.788 4.743 3.960 -0.008 0.000 0.296 48 G HA3 0.788 4.743 3.960 -0.008 0.000 0.296 48 G C -1.556 173.314 174.900 -0.050 0.000 1.436 48 G CA -0.794 44.281 45.100 -0.042 0.000 0.928 48 G HN 0.613 nan 8.290 nan 0.000 0.520 49 R N -0.038 120.454 120.500 -0.014 0.000 2.764 49 R HA 0.721 5.056 4.340 -0.008 0.000 0.270 49 R C -0.903 175.396 176.300 -0.002 0.000 1.014 49 R CA -0.982 55.123 56.100 0.009 0.000 0.904 49 R CB 2.493 32.808 30.300 0.025 0.000 1.236 49 R HN 0.747 nan 8.270 nan 0.000 0.466 50 I N -1.357 119.196 120.570 -0.029 0.000 2.769 50 I HA 0.654 4.820 4.170 -0.008 0.000 0.298 50 I C -1.375 174.665 176.117 -0.128 0.000 1.128 50 I CA -1.180 60.013 61.300 -0.179 0.000 1.031 50 I CB 2.251 40.059 38.000 -0.321 0.000 1.235 50 I HN 0.375 nan 8.210 nan 0.000 0.423 51 L N 3.989 125.119 121.223 -0.155 0.000 2.409 51 L HA 0.508 4.843 4.340 -0.008 0.000 0.262 51 L C -1.008 175.863 176.870 0.001 0.000 0.992 51 L CA -0.630 54.153 54.840 -0.095 0.000 0.817 51 L CB 2.591 44.570 42.059 -0.134 0.000 1.350 51 L HN 0.552 nan 8.230 nan 0.000 0.411 52 F N 0.844 120.776 119.950 -0.030 0.000 2.443 52 F HA 0.128 4.651 4.527 -0.008 0.000 0.353 52 F C 1.530 177.248 175.800 -0.137 0.000 1.101 52 F CA 0.295 58.219 58.000 -0.127 0.000 1.226 52 F CB 1.581 40.389 39.000 -0.320 0.000 1.140 52 F HN 0.653 nan 8.300 nan 0.000 0.557 53 S N 4.275 119.524 115.700 -0.751 0.000 2.368 53 S HA -0.002 4.463 4.470 -0.008 0.000 0.225 53 S C 1.062 175.454 174.600 -0.346 0.000 1.030 53 S CA 0.420 58.328 58.200 -0.488 0.000 0.999 53 S CB -0.841 62.072 63.200 -0.478 0.000 0.844 53 S HN 0.831 nan 8.310 nan 0.000 0.459 54 A N 2.197 124.760 122.820 -0.428 0.000 2.477 54 A HA 0.351 4.667 4.320 -0.008 0.000 0.246 54 A C 0.274 177.938 177.584 0.133 0.000 1.078 54 A CA -0.419 51.595 52.037 -0.038 0.000 0.770 54 A CB -0.003 19.100 19.000 0.171 0.000 1.011 54 A HN 0.630 nan 8.150 nan 0.000 0.494 55 Q N 0.738 120.613 119.800 0.125 0.000 2.340 55 Q HA 0.426 4.761 4.340 -0.008 0.000 0.249 55 Q C -0.705 175.531 176.000 0.394 0.000 0.957 55 Q CA -0.369 55.566 55.803 0.220 0.000 0.882 55 Q CB 1.427 30.270 28.738 0.174 0.000 1.235 55 Q HN 0.520 nan 8.270 nan 0.000 0.439 56 V N 1.676 121.788 119.914 0.331 0.000 2.427 56 V HA 0.102 4.217 4.120 -0.008 0.000 0.286 56 V C -0.340 175.831 176.094 0.128 0.000 1.034 56 V CA -0.526 61.933 62.300 0.265 0.000 0.893 56 V CB 1.200 33.127 31.823 0.174 0.000 0.982 56 V HN 0.737 nan 8.190 nan 0.000 0.452 57 H N 4.133 123.023 119.070 -0.299 0.000 3.008 57 H HA 0.177 4.729 4.556 -0.006 0.000 0.268 57 H C 0.772 175.879 175.328 -0.368 0.000 1.323 57 H CA -0.686 54.818 56.048 -0.907 0.000 1.401 57 H CB 0.998 30.023 29.762 -1.229 0.000 1.556 57 H HN 0.624 nan 8.280 nan 0.000 0.502 58 L N 6.987 128.158 121.223 -0.087 0.000 2.109 58 L HA 0.024 4.359 4.340 -0.008 0.000 0.207 58 L C -0.068 176.903 176.870 0.169 0.000 1.086 58 L CA 0.903 55.807 54.840 0.108 0.000 0.760 58 L CB 0.041 42.235 42.059 0.224 0.000 0.910 58 L HN 0.617 nan 8.230 nan 0.000 0.437 59 W N -1.255 119.908 121.300 -0.229 0.000 3.146 59 W HA 0.492 5.150 4.660 -0.004 0.000 0.319 59 W C -1.236 175.079 176.519 -0.340 0.000 1.258 59 W CA -1.000 56.196 57.345 -0.248 0.000 1.189 59 W CB 0.579 29.985 29.460 -0.090 0.000 1.412 59 W HN -0.068 nan 8.180 nan 0.000 0.567 60 E N 2.206 122.311 120.200 -0.157 0.000 2.255 60 E HA 0.170 4.515 4.350 -0.008 0.000 0.256 60 E C 0.592 177.219 176.600 0.044 0.000 0.887 60 E CA -0.332 55.940 56.400 -0.214 0.000 0.782 60 E CB 2.434 31.949 29.700 -0.309 0.000 1.214 60 E HN 0.542 nan 8.360 nan 0.000 0.417 61 K N 2.149 122.558 120.400 0.015 0.000 2.057 61 K HA -0.160 4.155 4.320 -0.008 0.000 0.207 61 K C 1.799 178.478 176.600 0.132 0.000 1.049 61 K CA 2.050 58.449 56.287 0.187 0.000 0.931 61 K CB 0.052 32.637 32.500 0.141 0.000 0.714 61 K HN 0.518 nan 8.250 nan 0.000 0.440 62 S N 0.289 116.039 115.700 0.082 0.000 2.353 62 S HA -0.174 4.291 4.470 -0.008 0.000 0.222 62 S C 2.032 176.692 174.600 0.099 0.000 1.035 62 S CA 1.749 60.000 58.200 0.085 0.000 1.025 62 S CB -0.633 62.612 63.200 0.076 0.000 0.902 62 S HN 0.437 nan 8.310 nan 0.000 0.440 63 S N 0.234 115.990 115.700 0.093 0.000 2.558 63 S HA 0.270 4.735 4.470 -0.008 0.000 0.217 63 S C 0.913 175.607 174.600 0.157 0.000 0.975 63 S CA 0.652 58.934 58.200 0.135 0.000 0.912 63 S CB -0.346 62.905 63.200 0.086 0.000 0.776 63 S HN 1.060 nan 8.310 nan 0.000 0.526 64 S N 0.624 116.400 115.700 0.127 0.000 3.635 64 S HA -0.178 4.288 4.470 -0.008 0.000 0.328 64 S C 0.055 174.712 174.600 0.096 0.000 1.135 64 S CA 0.285 58.570 58.200 0.141 0.000 0.942 64 S CB -1.544 61.742 63.200 0.144 0.000 0.930 64 S HN 0.793 nan 8.310 nan 0.000 0.512 65 R N -0.035 120.468 120.500 0.003 0.000 2.598 65 R HA 0.741 5.076 4.340 -0.008 0.000 0.279 65 R C -0.471 175.823 176.300 -0.009 0.000 0.984 65 R CA -0.640 55.390 56.100 -0.116 0.000 0.999 65 R CB 1.680 31.753 30.300 -0.378 0.000 1.114 65 R HN 0.168 nan 8.270 nan 0.000 0.493 66 V N 1.216 121.127 119.914 -0.004 0.000 2.709 66 V HA 0.479 4.594 4.120 -0.008 0.000 0.308 66 V C -0.294 175.847 176.094 0.078 0.000 1.062 66 V CA -1.050 61.309 62.300 0.098 0.000 0.901 66 V CB 1.865 33.771 31.823 0.138 0.000 1.003 66 V HN 0.950 nan 8.190 nan 0.000 0.425 67 A N 3.755 126.659 122.820 0.140 0.000 2.340 67 A HA 0.663 4.978 4.320 -0.008 0.000 0.268 67 A C 0.157 177.900 177.584 0.265 0.000 1.100 67 A CA -0.424 51.702 52.037 0.149 0.000 0.803 67 A CB 0.286 19.381 19.000 0.158 0.000 1.043 67 A HN 0.970 nan 8.150 nan 0.000 0.488 68 N N -0.046 118.739 118.700 0.141 0.000 2.466 68 N HA 0.704 5.439 4.740 -0.008 0.000 0.294 68 N C -0.971 174.628 175.510 0.148 0.000 1.129 68 N CA -0.319 52.768 53.050 0.063 0.000 0.931 68 N CB 1.398 39.841 38.487 -0.073 0.000 1.193 68 N HN 0.670 nan 8.380 nan 0.000 0.500 69 F N -2.146 117.843 119.950 0.066 0.000 2.668 69 F HA 0.518 5.041 4.527 -0.007 0.000 0.309 69 F C -1.233 174.478 175.800 -0.149 0.000 1.117 69 F CA -0.980 56.944 58.000 -0.127 0.000 0.951 69 F CB 1.473 40.431 39.000 -0.070 0.000 1.323 69 F HN 0.593 nan 8.300 nan 0.000 0.451 70 Q N 1.942 121.710 119.800 -0.055 0.000 2.289 70 Q HA 0.601 4.936 4.340 -0.008 0.000 0.270 70 Q C -1.968 173.976 176.000 -0.092 0.000 1.038 70 Q CA -0.596 55.183 55.803 -0.040 0.000 0.812 70 Q CB 2.260 30.931 28.738 -0.111 0.000 1.300 70 Q HN 0.963 nan 8.270 nan 0.000 0.427 71 S N 3.290 119.059 115.700 0.115 0.000 2.605 71 S HA 0.364 4.830 4.470 -0.008 0.000 0.308 71 S C -1.505 173.238 174.600 0.239 0.000 1.113 71 S CA -0.444 57.898 58.200 0.237 0.000 1.049 71 S CB 1.501 64.784 63.200 0.138 0.000 1.001 71 S HN 0.682 nan 8.310 nan 0.000 0.480 72 Q N 4.234 124.227 119.800 0.321 0.000 2.333 72 Q HA 0.724 5.060 4.340 -0.008 0.000 0.267 72 Q C -1.394 174.888 176.000 0.470 0.000 1.012 72 Q CA -0.770 55.148 55.803 0.193 0.000 0.824 72 Q CB 0.970 29.763 28.738 0.091 0.000 1.290 72 Q HN 0.705 nan 8.270 nan 0.000 0.449 73 F N -0.162 119.948 119.950 0.266 0.000 2.741 73 F HA 0.762 5.284 4.527 -0.008 0.000 0.313 73 F C -1.433 174.465 175.800 0.163 0.000 1.153 73 F CA -0.953 57.216 58.000 0.282 0.000 0.931 73 F CB 1.162 40.353 39.000 0.319 0.000 1.335 73 F HN 0.402 nan 8.300 nan 0.000 0.460 74 S N 1.069 116.996 115.700 0.379 0.000 2.549 74 S HA 0.913 5.378 4.470 -0.008 0.000 0.280 74 S C -1.344 173.428 174.600 0.287 0.000 1.109 74 S CA -0.630 57.680 58.200 0.183 0.000 0.905 74 S CB 2.062 65.309 63.200 0.078 0.000 1.081 74 S HN 1.484 nan 8.310 nan 0.000 0.477 75 F N -0.805 119.190 119.950 0.075 0.000 2.662 75 F HA 0.910 5.432 4.527 -0.008 0.000 0.312 75 F C -0.828 175.018 175.800 0.078 0.000 1.113 75 F CA -0.756 57.275 58.000 0.051 0.000 0.951 75 F CB 1.245 40.248 39.000 0.005 0.000 1.344 75 F HN 0.839 nan 8.300 nan 0.000 0.462 76 S N 1.441 117.273 115.700 0.219 0.000 2.569 76 S HA 0.870 5.335 4.470 -0.008 0.000 0.280 76 S C -1.603 173.144 174.600 0.244 0.000 1.111 76 S CA -0.876 57.407 58.200 0.138 0.000 0.887 76 S CB 1.880 65.132 63.200 0.087 0.000 1.095 76 S HN 0.872 nan 8.310 nan 0.000 0.476 77 L N 1.115 122.457 121.223 0.198 0.000 2.365 77 L HA 0.894 5.229 4.340 -0.008 0.000 0.273 77 L C -0.023 176.880 176.870 0.056 0.000 1.000 77 L CA -0.765 54.148 54.840 0.121 0.000 0.819 77 L CB 1.823 43.989 42.059 0.178 0.000 1.284 77 L HN 0.991 nan 8.230 nan 0.000 0.418 78 K N 1.115 121.525 120.400 0.017 0.000 2.468 78 K HA 0.814 5.130 4.320 -0.008 0.000 0.252 78 K C -1.075 175.536 176.600 0.017 0.000 0.932 78 K CA -0.622 55.678 56.287 0.021 0.000 0.794 78 K CB 2.221 34.741 32.500 0.033 0.000 1.241 78 K HN 0.546 nan 8.250 nan 0.000 0.428 79 S N 1.945 117.654 115.700 0.015 0.000 2.533 79 S HA 0.633 5.099 4.470 -0.008 0.000 0.271 79 S C -2.211 172.398 174.600 0.015 0.000 1.143 79 S CA -0.794 57.417 58.200 0.019 0.000 0.891 79 S CB 1.922 65.101 63.200 -0.036 0.000 1.105 79 S HN 0.427 nan 8.310 nan 0.000 0.468 80 P HA 0.056 nan 4.420 nan 0.000 0.218 80 P C 1.198 178.500 177.300 0.003 0.000 1.149 80 P CA 1.455 64.580 63.100 0.040 0.000 0.817 80 P CB -0.078 31.676 31.700 0.090 0.000 0.785 81 L N -1.330 119.869 121.223 -0.041 0.000 2.788 81 L HA 0.533 4.868 4.340 -0.008 0.000 0.151 81 L C 1.950 178.792 176.870 -0.047 0.000 1.548 81 L CA 1.168 55.969 54.840 -0.063 0.000 2.184 81 L CB -1.320 40.653 42.059 -0.143 0.000 2.730 81 L HN -0.015 nan 8.230 nan 0.000 0.588 82 S N -3.093 112.577 115.700 -0.049 0.000 2.560 82 S HA 0.126 4.591 4.470 -0.008 0.000 0.281 82 S C 0.812 175.405 174.600 -0.012 0.000 1.075 82 S CA 0.425 58.609 58.200 -0.027 0.000 1.295 82 S CB -0.178 63.011 63.200 -0.018 0.000 1.156 82 S HN 0.767 nan 8.310 nan 0.000 0.627 83 N N 2.317 121.006 118.700 -0.020 0.000 2.758 83 N HA 0.276 5.012 4.740 -0.008 0.000 0.293 83 N C 0.395 175.926 175.510 0.035 0.000 1.273 83 N CA -0.234 52.836 53.050 0.033 0.000 1.022 83 N CB 0.738 39.255 38.487 0.049 0.000 1.334 83 N HN 0.370 nan 8.380 nan 0.000 0.519 84 G N 0.496 109.298 108.800 0.003 0.000 2.474 84 G HA2 0.391 4.347 3.960 -0.008 0.000 0.233 84 G HA3 0.391 4.347 3.960 -0.008 0.000 0.233 84 G C -0.306 174.648 174.900 0.090 0.000 1.278 84 G CA -0.172 44.919 45.100 -0.015 0.000 0.861 84 G HN 0.315 nan 8.290 nan 0.000 0.567 85 A N 1.277 124.128 122.820 0.051 0.000 2.566 85 A HA 0.700 5.015 4.320 -0.008 0.000 0.292 85 A C 0.235 177.955 177.584 0.227 0.000 1.112 85 A CA -0.571 51.535 52.037 0.115 0.000 0.707 85 A CB 1.490 20.366 19.000 -0.206 0.000 1.302 85 A HN 0.525 nan 8.150 nan 0.000 0.409 86 D N -0.345 120.232 120.400 0.295 0.000 2.454 86 D HA 0.394 5.029 4.640 -0.008 0.000 0.219 86 D C 0.723 177.225 176.300 0.336 0.000 1.081 86 D CA 1.533 55.684 54.000 0.250 0.000 0.867 86 D CB 1.249 42.136 40.800 0.145 0.000 1.054 86 D HN 1.189 nan 8.370 nan 0.000 0.500 87 G N 0.980 110.046 108.800 0.443 0.000 2.351 87 G HA2 0.132 4.087 3.960 -0.008 0.000 0.353 87 G HA3 0.132 4.087 3.960 -0.008 0.000 0.353 87 G C -1.874 173.132 174.900 0.176 0.000 1.358 87 G CA -0.760 44.569 45.100 0.381 0.000 0.995 87 G HN 0.094 nan 8.290 nan 0.000 0.611 88 I N -0.059 120.604 120.570 0.155 0.000 2.785 88 I HA 0.863 5.028 4.170 -0.008 0.000 0.302 88 I C -0.216 175.943 176.117 0.070 0.000 1.069 88 I CA -0.953 60.334 61.300 -0.022 0.000 1.045 88 I CB 1.988 39.840 38.000 -0.245 0.000 1.236 88 I HN 1.610 nan 8.210 nan 0.000 0.429 89 A N 5.446 128.299 122.820 0.055 0.000 2.520 89 A HA 0.592 4.908 4.320 -0.008 0.000 0.298 89 A C -1.669 175.966 177.584 0.084 0.000 1.051 89 A CA -0.418 51.694 52.037 0.126 0.000 0.690 89 A CB 1.190 20.203 19.000 0.023 0.000 1.281 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.402 123.294 119.950 -0.097 0.000 2.404 90 F HA 0.749 5.271 4.527 -0.009 0.000 0.345 90 F C -0.770 174.932 175.800 -0.165 0.000 1.110 90 F CA -1.313 56.350 58.000 -0.562 0.000 1.130 90 F CB 0.610 39.307 39.000 -0.506 0.000 1.129 90 F HN 0.584 nan 8.300 nan 0.000 0.500 91 F N 5.146 124.322 119.950 -1.290 0.000 2.643 91 F HA 0.811 5.334 4.527 -0.006 0.000 0.314 91 F C -1.977 173.261 175.800 -0.937 0.000 1.096 91 F CA -2.067 55.391 58.000 -0.904 0.000 0.953 91 F CB 1.037 39.724 39.000 -0.521 0.000 1.345 91 F HN 0.281 nan 8.300 nan 0.000 0.468 92 I N 2.127 122.363 120.570 -0.557 0.000 2.466 92 I HA 0.820 4.985 4.170 -0.008 0.000 0.289 92 I C -0.506 175.496 176.117 -0.191 0.000 1.026 92 I CA -0.874 60.140 61.300 -0.477 0.000 1.078 92 I CB 1.598 39.391 38.000 -0.345 0.000 1.249 92 I HN 1.060 nan 8.210 nan 0.000 0.429 93 A N 6.699 129.416 122.820 -0.171 0.000 2.588 93 A HA 0.872 5.188 4.320 -0.008 0.000 0.290 93 A C -2.988 174.577 177.584 -0.032 0.000 1.136 93 A CA -1.614 50.402 52.037 -0.034 0.000 0.681 93 A CB 1.484 20.537 19.000 0.089 0.000 1.282 93 A HN 0.376 nan 8.150 nan 0.000 0.421 94 P HA 0.172 nan 4.420 nan 0.000 0.268 94 P C -1.990 175.307 177.300 -0.005 0.000 1.208 94 P CA -0.582 62.527 63.100 0.014 0.000 0.777 94 P CB 0.241 31.950 31.700 0.015 0.000 0.875 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 0.592 177.871 177.300 -0.034 0.000 1.148 95 P CA 1.566 64.654 63.100 -0.020 0.000 0.828 95 P CB -0.224 31.465 31.700 -0.018 0.000 0.783 96 D N -2.551 117.832 120.400 -0.028 0.000 2.319 96 D HA -0.013 4.622 4.640 -0.008 0.000 0.230 96 D C 0.362 176.646 176.300 -0.026 0.000 1.094 96 D CA 0.106 54.087 54.000 -0.032 0.000 0.856 96 D CB -1.378 39.403 40.800 -0.032 0.000 0.915 96 D HN -0.014 nan 8.370 nan 0.000 0.517 97 T N 0.545 115.089 114.554 -0.017 0.000 2.946 97 T HA 0.278 4.624 4.350 -0.008 0.000 0.312 97 T C 0.165 174.855 174.700 -0.017 0.000 1.066 97 T CA 0.489 62.581 62.100 -0.013 0.000 1.138 97 T CB 0.271 69.159 68.868 0.034 0.000 1.014 97 T HN 0.446 nan 8.240 nan 0.000 0.544 98 T N 2.234 116.763 114.554 -0.042 0.000 2.864 98 T HA 0.561 4.906 4.350 -0.008 0.000 0.299 98 T C -0.011 174.639 174.700 -0.084 0.000 1.166 98 T CA -1.027 61.044 62.100 -0.048 0.000 1.007 98 T CB 0.716 69.559 68.868 -0.041 0.000 1.219 98 T HN 0.570 nan 8.240 nan 0.000 0.506 99 I N 2.614 123.134 120.570 -0.082 0.000 2.664 99 I HA 0.180 4.346 4.170 -0.008 0.000 0.284 99 I C -2.014 174.046 176.117 -0.095 0.000 1.154 99 I CA -1.432 59.803 61.300 -0.109 0.000 1.402 99 I CB 0.016 37.964 38.000 -0.087 0.000 1.395 99 I HN 0.470 nan 8.210 nan 0.000 0.545 100 P HA 0.009 nan 4.420 nan 0.000 0.269 100 P C -0.267 176.998 177.300 -0.059 0.000 1.209 100 P CA -0.251 62.799 63.100 -0.084 0.000 0.776 100 P CB 0.624 32.266 31.700 -0.097 0.000 0.876 101 S N 2.065 117.741 115.700 -0.040 0.000 2.525 101 S HA 0.338 4.803 4.470 -0.008 0.000 0.285 101 S C 1.272 175.859 174.600 -0.021 0.000 1.283 101 S CA 0.738 58.921 58.200 -0.029 0.000 1.072 101 S CB -1.327 61.861 63.200 -0.021 0.000 0.867 101 S HN 0.889 nan 8.310 nan 0.000 0.492 102 G N 3.401 112.190 108.800 -0.018 0.000 2.176 102 G HA2 -0.266 3.690 3.960 -0.008 0.000 0.252 102 G HA3 -0.266 3.690 3.960 -0.008 0.000 0.252 102 G C 0.508 175.405 174.900 -0.004 0.000 1.024 102 G CA 0.556 45.652 45.100 -0.007 0.000 0.755 102 G HN 1.532 nan 8.290 nan 0.000 0.507 103 S N -0.731 114.955 115.700 -0.022 0.000 2.660 103 S HA 0.544 5.010 4.470 -0.008 0.000 0.227 103 S C 1.471 176.058 174.600 -0.022 0.000 0.948 103 S CA 0.659 58.844 58.200 -0.025 0.000 0.948 103 S CB 0.640 63.799 63.200 -0.069 0.000 0.779 103 S HN 1.427 nan 8.310 nan 0.000 0.487 104 G N 0.790 109.583 108.800 -0.011 0.000 2.525 104 G HA2 0.497 4.452 3.960 -0.008 0.000 0.276 104 G HA3 0.497 4.452 3.960 -0.008 0.000 0.276 104 G C 0.897 175.811 174.900 0.023 0.000 1.388 104 G CA -0.141 44.953 45.100 -0.010 0.000 1.050 104 G HN 1.137 nan 8.290 nan 0.000 0.520 105 G N -0.692 108.118 108.800 0.018 0.000 2.614 105 G HA2 0.002 3.958 3.960 -0.008 0.000 0.303 105 G HA3 0.002 3.958 3.960 -0.008 0.000 0.303 105 G C 1.507 176.470 174.900 0.105 0.000 1.270 105 G CA 1.027 46.151 45.100 0.038 0.000 0.988 105 G HN 1.823 nan 8.290 nan 0.000 0.551 106 G N -0.324 108.602 108.800 0.209 0.000 2.586 106 G HA2 0.207 4.162 3.960 -0.008 0.000 0.215 106 G HA3 0.207 4.162 3.960 -0.008 0.000 0.215 106 G C 1.577 176.678 174.900 0.334 0.000 1.128 106 G CA 1.098 46.425 45.100 0.379 0.000 0.774 106 G HN 0.676 nan 8.290 nan 0.000 0.543 107 L N -0.127 121.200 121.223 0.174 0.000 2.591 107 L HA 0.289 4.624 4.340 -0.008 0.000 0.228 107 L C 1.135 178.042 176.870 0.063 0.000 1.133 107 L CA -0.158 54.721 54.840 0.066 0.000 0.880 107 L CB -0.156 41.926 42.059 0.037 0.000 1.033 107 L HN 0.142 nan 8.230 nan 0.000 0.450 108 L N 0.278 121.524 121.223 0.040 0.000 4.312 108 L HA -0.330 4.005 4.340 -0.008 0.000 0.427 108 L C 1.208 177.992 176.870 -0.143 0.000 1.149 108 L CA 0.478 55.293 54.840 -0.041 0.000 0.978 108 L CB -2.491 39.557 42.059 -0.018 0.000 1.963 108 L HN 0.572 nan 8.230 nan 0.000 0.970 109 G N -1.022 107.699 108.800 -0.132 0.000 2.143 109 G HA2 -0.318 3.638 3.960 -0.008 0.000 0.248 109 G HA3 -0.318 3.638 3.960 -0.008 0.000 0.248 109 G C 0.575 175.271 174.900 -0.340 0.000 0.991 109 G CA 0.457 45.436 45.100 -0.201 0.000 0.689 109 G HN 0.420 nan 8.290 nan 0.000 0.522 110 L N -2.142 118.859 121.223 -0.369 0.000 2.609 110 L HA 0.487 4.822 4.340 -0.008 0.000 0.230 110 L C 0.623 176.995 176.870 -0.830 0.000 1.064 110 L CA 0.211 54.628 54.840 -0.705 0.000 0.873 110 L CB 0.212 41.755 42.059 -0.859 0.000 1.139 110 L HN 0.152 nan 8.230 nan 0.000 0.490 111 F N -0.335 119.481 119.950 -0.224 0.000 2.593 111 F HA 0.669 5.192 4.527 -0.007 0.000 0.320 111 F C 0.327 176.036 175.800 -0.151 0.000 1.060 111 F CA -1.146 56.739 58.000 -0.191 0.000 0.940 111 F CB 1.190 40.052 39.000 -0.230 0.000 1.268 111 F HN -0.307 nan 8.300 nan 0.000 0.475 112 A N 2.110 124.976 122.820 0.077 0.000 2.327 112 A HA 0.564 4.880 4.320 -0.008 0.000 0.283 112 A C -2.019 175.575 177.584 0.017 0.000 1.127 112 A CA -1.472 50.578 52.037 0.021 0.000 0.810 112 A CB 0.509 19.511 19.000 0.004 0.000 1.066 112 A HN 0.598 nan 8.150 nan 0.000 0.492 113 P HA -0.181 nan 4.420 nan 0.000 0.216 113 P C 1.658 178.958 177.300 0.000 0.000 1.157 113 P CA 2.191 65.296 63.100 0.009 0.000 0.880 113 P CB 0.169 31.885 31.700 0.028 0.000 0.791 114 G N -1.564 107.238 108.800 0.004 0.000 2.470 114 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.220 114 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.220 114 G C 0.996 175.891 174.900 -0.007 0.000 1.121 114 G CA 1.571 46.672 45.100 0.002 0.000 0.766 114 G HN 0.427 nan 8.290 nan 0.000 0.553 115 T N -3.630 110.918 114.554 -0.010 0.000 3.231 115 T HA 0.604 4.949 4.350 -0.008 0.000 0.292 115 T C 1.936 176.610 174.700 -0.043 0.000 1.001 115 T CA 0.819 62.910 62.100 -0.014 0.000 0.920 115 T CB 0.783 69.657 68.868 0.010 0.000 1.140 115 T HN 0.205 nan 8.240 nan 0.000 0.525 116 A N 2.051 124.804 122.820 -0.112 0.000 1.986 116 A HA -0.118 4.197 4.320 -0.008 0.000 0.220 116 A C 2.072 179.364 177.584 -0.488 0.000 1.171 116 A CA 1.310 53.150 52.037 -0.328 0.000 0.640 116 A CB -0.458 18.270 19.000 -0.452 0.000 0.811 116 A HN 0.637 nan 8.150 nan 0.000 0.451 117 Q N -0.998 118.631 119.800 -0.285 0.000 2.179 117 Q HA 0.114 4.450 4.340 -0.008 0.000 0.213 117 Q C -0.293 175.629 176.000 -0.130 0.000 0.833 117 Q CA -0.368 55.290 55.803 -0.241 0.000 0.990 117 Q CB 0.295 28.936 28.738 -0.160 0.000 1.132 117 Q HN 0.489 nan 8.270 nan 0.000 0.493 118 N N 1.510 120.156 118.700 -0.090 0.000 2.558 118 N HA 0.004 4.739 4.740 -0.008 0.000 0.233 118 N C 0.858 176.355 175.510 -0.021 0.000 1.038 118 N CA 0.224 53.250 53.050 -0.040 0.000 0.934 118 N CB 1.207 39.683 38.487 -0.019 0.000 1.175 118 N HN 0.151 nan 8.380 nan 0.000 0.512 119 T N -0.605 113.936 114.554 -0.022 0.000 2.897 119 T HA -0.168 4.178 4.350 -0.008 0.000 0.271 119 T C 1.565 176.275 174.700 0.017 0.000 1.084 119 T CA 1.529 63.629 62.100 -0.001 0.000 1.123 119 T CB -0.210 68.656 68.868 -0.004 0.000 0.865 119 T HN 0.406 nan 8.240 nan 0.000 0.496 120 S N 0.516 116.224 115.700 0.013 0.000 2.593 120 S HA 0.551 5.016 4.470 -0.008 0.000 0.217 120 S C 1.824 176.437 174.600 0.020 0.000 0.966 120 S CA -0.002 58.208 58.200 0.018 0.000 0.914 120 S CB -0.094 63.114 63.200 0.014 0.000 0.776 120 S HN 0.682 nan 8.310 nan 0.000 0.523 121 A N 1.167 124.001 122.820 0.022 0.000 2.390 121 A HA 0.403 4.718 4.320 -0.008 0.000 0.232 121 A C 0.469 178.073 177.584 0.032 0.000 1.233 121 A CA -0.486 51.565 52.037 0.023 0.000 0.907 121 A CB 0.119 19.130 19.000 0.018 0.000 0.967 121 A HN 0.439 nan 8.150 nan 0.000 0.512 122 N N -0.137 118.591 118.700 0.047 0.000 2.381 122 N HA 0.446 5.181 4.740 -0.008 0.000 0.294 122 N C -1.177 174.353 175.510 0.033 0.000 1.216 122 N CA -0.325 52.755 53.050 0.050 0.000 0.803 122 N CB 1.309 39.883 38.487 0.145 0.000 1.372 122 N HN 0.200 nan 8.380 nan 0.000 0.500 123 Q N 1.124 120.925 119.800 0.002 0.000 3.021 123 Q HA 0.471 4.806 4.340 -0.008 0.000 0.234 123 Q C -1.676 174.310 176.000 -0.023 0.000 0.930 123 Q CA -0.331 55.477 55.803 0.007 0.000 0.714 123 Q CB 1.880 30.628 28.738 0.017 0.000 1.325 123 Q HN 0.326 nan 8.270 nan 0.000 0.473 124 V N 2.679 122.583 119.914 -0.018 0.000 3.036 124 V HA 0.548 4.663 4.120 -0.008 0.000 0.288 124 V C -1.958 174.133 176.094 -0.006 0.000 1.407 124 V CA -0.477 61.796 62.300 -0.045 0.000 0.983 124 V CB 2.199 33.909 31.823 -0.188 0.000 1.128 124 V HN 0.588 nan 8.190 nan 0.000 0.439 125 I N 5.445 126.008 120.570 -0.013 0.000 2.436 125 I HA 0.891 5.057 4.170 -0.008 0.000 0.289 125 I C 0.003 176.120 176.117 -0.000 0.000 1.010 125 I CA -0.467 60.840 61.300 0.011 0.000 1.098 125 I CB 1.887 39.900 38.000 0.022 0.000 1.266 125 I HN 0.897 nan 8.210 nan 0.000 0.434 126 A N 5.512 128.352 122.820 0.035 0.000 2.539 126 A HA 0.821 5.136 4.320 -0.008 0.000 0.296 126 A C -1.413 176.222 177.584 0.085 0.000 1.073 126 A CA -0.520 51.539 52.037 0.037 0.000 0.700 126 A CB 2.026 21.029 19.000 0.006 0.000 1.296 126 A HN 0.356 nan 8.150 nan 0.000 0.405 127 V N 2.571 122.574 119.914 0.148 0.000 2.334 127 V HA 0.394 4.510 4.120 -0.008 0.000 0.281 127 V C -0.056 176.055 176.094 0.028 0.000 1.016 127 V CA -0.329 62.043 62.300 0.119 0.000 0.832 127 V CB 0.959 32.972 31.823 0.318 0.000 0.999 127 V HN 0.997 nan 8.190 nan 0.000 0.439 128 E N 4.196 124.309 120.200 -0.145 0.000 2.214 128 E HA 0.656 5.001 4.350 -0.008 0.000 0.274 128 E C -1.573 174.715 176.600 -0.520 0.000 0.977 128 E CA -0.723 55.593 56.400 -0.141 0.000 0.827 128 E CB 1.732 31.418 29.700 -0.024 0.000 1.130 128 E HN 0.398 nan 8.360 nan 0.000 0.394 129 F N 1.625 121.512 119.950 -0.105 0.000 2.443 129 F HA 0.231 4.753 4.527 -0.008 0.000 0.369 129 F C -0.344 175.474 175.800 0.030 0.000 1.090 129 F CA -0.932 56.915 58.000 -0.256 0.000 1.129 129 F CB 1.267 40.047 39.000 -0.367 0.000 1.367 129 F HN 0.438 nan 8.300 nan 0.000 0.465 130 D N 1.718 122.155 120.400 0.061 0.000 2.317 130 D HA 0.161 4.796 4.640 -0.008 0.000 0.234 130 D C 0.973 177.432 176.300 0.266 0.000 1.112 130 D CA 0.115 54.160 54.000 0.075 0.000 0.840 130 D CB 1.565 42.166 40.800 -0.333 0.000 1.078 130 D HN 0.581 nan 8.370 nan 0.000 0.486 131 T N 0.736 115.533 114.554 0.405 0.000 3.054 131 T HA 0.199 4.544 4.350 -0.008 0.000 0.255 131 T C 0.336 175.302 174.700 0.444 0.000 1.035 131 T CA -0.362 61.985 62.100 0.413 0.000 0.941 131 T CB -0.041 69.042 68.868 0.358 0.000 1.026 131 T HN 0.199 nan 8.240 nan 0.000 0.533 132 F N 2.968 123.071 119.950 0.255 0.000 2.518 132 F HA 0.525 5.047 4.527 -0.008 0.000 0.323 132 F C -0.786 175.103 175.800 0.150 0.000 1.129 132 F CA -1.907 56.148 58.000 0.091 0.000 0.920 132 F CB 1.598 40.620 39.000 0.037 0.000 1.160 132 F HN 0.186 nan 8.300 nan 0.000 0.440 133 Y N 3.300 123.321 120.300 -0.465 0.000 2.738 133 Y HA 0.667 5.213 4.550 -0.008 0.000 0.249 133 Y C 0.223 175.842 175.900 -0.468 0.000 1.157 133 Y CA -0.977 56.935 58.100 -0.314 0.000 1.189 133 Y CB -0.995 37.380 38.460 -0.141 0.000 1.262 133 Y HN 0.557 nan 8.280 nan 0.000 0.554 134 A N 1.915 124.112 122.820 -1.038 0.000 2.566 134 A HA 0.038 4.353 4.320 -0.008 0.000 0.245 134 A C 1.114 178.508 177.584 -0.317 0.000 1.056 134 A CA -0.023 51.637 52.037 -0.628 0.000 0.757 134 A CB 0.433 19.098 19.000 -0.557 0.000 0.979 134 A HN 0.526 nan 8.150 nan 0.000 0.508 135 Q N 1.615 121.279 119.800 -0.227 0.000 2.437 135 Q HA -0.149 4.186 4.340 -0.008 0.000 0.210 135 Q C 1.269 177.171 176.000 -0.163 0.000 0.972 135 Q CA 1.507 57.194 55.803 -0.193 0.000 0.903 135 Q CB -0.131 28.528 28.738 -0.133 0.000 0.967 135 Q HN 1.002 nan 8.270 nan 0.000 0.486 136 D N -0.499 119.828 120.400 -0.121 0.000 2.149 136 D HA -0.097 4.539 4.640 -0.008 0.000 0.201 136 D C 1.555 177.808 176.300 -0.079 0.000 0.972 136 D CA 1.570 55.525 54.000 -0.075 0.000 0.835 136 D CB 0.039 40.817 40.800 -0.036 0.000 0.966 136 D HN 0.231 nan 8.370 nan 0.000 0.476 137 S N -0.640 115.007 115.700 -0.090 0.000 2.599 137 S HA 0.077 4.543 4.470 -0.008 0.000 0.236 137 S C 0.948 175.350 174.600 -0.331 0.000 1.077 137 S CA -0.509 57.640 58.200 -0.085 0.000 0.906 137 S CB -0.268 62.963 63.200 0.050 0.000 0.804 137 S HN 0.098 nan 8.310 nan 0.000 0.497 138 N N 2.910 121.320 118.700 -0.483 0.000 3.170 138 N HA 0.149 4.885 4.740 -0.008 0.000 0.305 138 N C 0.586 175.399 175.510 -1.162 0.000 1.499 138 N CA 0.491 52.849 53.050 -1.155 0.000 1.110 138 N CB 0.937 39.095 38.487 -0.548 0.000 1.390 138 N HN 0.605 nan 8.380 nan 0.000 0.508 139 T N -2.195 111.787 114.554 -0.954 0.000 2.929 139 T HA -0.144 4.201 4.350 -0.008 0.000 0.271 139 T C 1.520 176.015 174.700 -0.340 0.000 1.085 139 T CA 0.695 62.519 62.100 -0.459 0.000 1.125 139 T CB -0.394 68.356 68.868 -0.196 0.000 0.874 139 T HN 0.648 nan 8.240 nan 0.000 0.494 140 W N 1.180 122.459 121.300 -0.036 0.000 2.905 140 W HA 0.448 5.104 4.660 -0.007 0.000 0.251 140 W C -0.420 176.049 176.519 -0.083 0.000 1.305 140 W CA -0.888 56.419 57.345 -0.064 0.000 1.465 140 W CB -0.337 29.075 29.460 -0.080 0.000 1.122 140 W HN -0.070 nan 8.180 nan 0.000 0.659 141 D N 3.059 123.273 120.400 -0.309 0.000 2.264 141 D HA 0.169 4.804 4.640 -0.008 0.000 0.249 141 D C -1.821 174.305 176.300 -0.290 0.000 1.070 141 D CA -1.762 52.136 54.000 -0.171 0.000 0.912 141 D CB 0.870 41.638 40.800 -0.054 0.000 1.193 141 D HN -0.116 nan 8.370 nan 0.000 0.427 142 P HA 0.067 nan 4.420 nan 0.000 0.274 142 P C -0.138 176.740 177.300 -0.703 0.000 1.246 142 P CA -0.415 62.283 63.100 -0.670 0.000 0.795 142 P CB 0.705 31.786 31.700 -1.033 0.000 1.006 143 N N 0.820 119.161 118.700 -0.600 0.000 3.111 143 N HA 0.099 4.834 4.740 -0.008 0.000 0.302 143 N C -1.073 174.117 175.510 -0.533 0.000 1.317 143 N CA -0.164 52.701 53.050 -0.307 0.000 1.151 143 N CB -1.176 37.280 38.487 -0.052 0.000 1.456 143 N HN 0.312 nan 8.380 nan 0.000 0.547 144 Y N -3.978 115.782 120.300 -0.901 0.000 2.732 144 Y HA 0.480 5.025 4.550 -0.008 0.000 0.342 144 Y C -3.222 172.264 175.900 -0.689 0.000 1.203 144 Y CA -2.708 54.719 58.100 -1.122 0.000 1.092 144 Y CB -0.011 38.217 38.460 -0.387 0.000 1.345 144 Y HN -0.088 nan 8.280 nan 0.000 0.458 145 P HA 0.213 nan 4.420 nan 0.000 0.269 145 P C -0.838 176.757 177.300 0.491 0.000 1.209 145 P CA 0.810 64.047 63.100 0.229 0.000 0.776 145 P CB 0.279 32.071 31.700 0.154 0.000 0.876 146 H N 0.541 119.880 119.070 0.448 0.000 2.967 146 H HA 0.499 5.050 4.556 -0.008 0.000 0.318 146 H C -1.404 174.055 175.328 0.217 0.000 1.375 146 H CA -0.925 55.356 56.048 0.389 0.000 1.132 146 H CB 0.448 30.361 29.762 0.252 0.000 1.848 146 H HN 0.163 nan 8.280 nan 0.000 0.524 147 I N 0.844 121.469 120.570 0.092 0.000 2.404 147 I HA 0.579 4.745 4.170 -0.008 0.000 0.293 147 I C 0.356 176.431 176.117 -0.069 0.000 0.992 147 I CA -0.471 60.642 61.300 -0.312 0.000 1.149 147 I CB 1.955 39.673 38.000 -0.471 0.000 1.315 147 I HN 0.788 nan 8.210 nan 0.000 0.446 148 G N 6.093 114.818 108.800 -0.126 0.000 2.619 148 G HA2 0.737 4.692 3.960 -0.008 0.000 0.296 148 G HA3 0.737 4.692 3.960 -0.008 0.000 0.296 148 G C -1.219 173.647 174.900 -0.056 0.000 1.334 148 G CA -0.537 44.563 45.100 -0.000 0.000 0.934 148 G HN 0.441 nan 8.290 nan 0.000 0.476 149 I N 1.483 122.030 120.570 -0.039 0.000 2.330 149 I HA 0.258 4.424 4.170 -0.008 0.000 0.289 149 I C -1.049 175.015 176.117 -0.089 0.000 1.001 149 I CA -0.733 60.540 61.300 -0.045 0.000 1.193 149 I CB 1.799 39.773 38.000 -0.043 0.000 1.345 149 I HN 0.216 nan 8.210 nan 0.000 0.461 150 D N 6.637 127.016 120.400 -0.035 0.000 2.303 150 D HA 0.374 5.009 4.640 -0.008 0.000 0.236 150 D C -0.545 175.754 176.300 -0.002 0.000 1.068 150 D CA -0.169 53.817 54.000 -0.023 0.000 0.830 150 D CB 2.538 43.378 40.800 0.066 0.000 1.109 150 D HN 0.033 nan 8.370 nan 0.000 0.496 151 V N 3.891 123.779 119.914 -0.043 0.000 2.325 151 V HA 0.198 4.314 4.120 -0.008 0.000 0.280 151 V C 0.233 176.345 176.094 0.029 0.000 1.016 151 V CA -0.867 61.429 62.300 -0.008 0.000 0.818 151 V CB 0.732 32.526 31.823 -0.048 0.000 1.019 151 V HN 0.537 nan 8.190 nan 0.000 0.434 152 N N 1.752 120.517 118.700 0.109 0.000 2.713 152 N HA -0.187 4.548 4.740 -0.008 0.000 0.251 152 N C 0.069 175.665 175.510 0.143 0.000 1.117 152 N CA 1.646 54.792 53.050 0.161 0.000 0.770 152 N CB -0.668 37.862 38.487 0.072 0.000 1.137 152 N HN 0.812 nan 8.380 nan 0.000 0.566 153 S N -1.106 114.591 115.700 -0.004 0.000 2.537 153 S HA 0.498 4.963 4.470 -0.008 0.000 0.271 153 S C 0.404 174.483 174.600 -0.867 0.000 1.148 153 S CA -0.711 57.192 58.200 -0.495 0.000 0.868 153 S CB 1.097 64.123 63.200 -0.290 0.000 1.115 153 S HN 0.014 nan 8.310 nan 0.000 0.461 154 I N 2.888 122.621 120.570 -1.396 0.000 2.830 154 I HA 0.249 4.414 4.170 -0.008 0.000 0.263 154 I C 1.179 176.900 176.117 -0.659 0.000 1.230 154 I CA 0.752 61.350 61.300 -1.169 0.000 1.480 154 I CB -0.255 36.832 38.000 -1.523 0.000 1.095 154 I HN 0.623 nan 8.210 nan 0.000 0.455 155 R N 1.075 121.293 120.500 -0.470 0.000 2.308 155 R HA 0.235 4.570 4.340 -0.008 0.000 0.325 155 R C -0.159 176.068 176.300 -0.122 0.000 1.161 155 R CA -0.133 55.877 56.100 -0.149 0.000 1.022 155 R CB 0.166 30.426 30.300 -0.067 0.000 1.091 155 R HN 0.201 nan 8.270 nan 0.000 0.497 156 S N 2.468 118.131 115.700 -0.062 0.000 2.561 156 S HA -0.079 4.386 4.470 -0.008 0.000 0.294 156 S C 1.678 176.216 174.600 -0.105 0.000 1.294 156 S CA -0.170 57.987 58.200 -0.072 0.000 1.055 156 S CB 1.203 64.398 63.200 -0.008 0.000 0.819 156 S HN 0.616 nan 8.310 nan 0.000 0.503 157 V N -0.913 118.884 119.914 -0.195 0.000 3.129 157 V HA 0.308 4.424 4.120 -0.008 0.000 0.259 157 V C 0.439 176.442 176.094 -0.151 0.000 1.116 157 V CA 1.008 63.162 62.300 -0.244 0.000 1.127 157 V CB -0.668 30.796 31.823 -0.598 0.000 0.742 157 V HN 0.617 nan 8.190 nan 0.000 0.474 158 K N 0.780 121.110 120.400 -0.117 0.000 2.557 158 K HA 0.613 4.929 4.320 -0.008 0.000 0.257 158 K C -0.620 175.996 176.600 0.026 0.000 0.933 158 K CA 0.427 56.718 56.287 0.006 0.000 0.820 158 K CB 2.109 34.660 32.500 0.085 0.000 1.330 158 K HN 0.527 nan 8.250 nan 0.000 0.432 159 T N -1.042 113.550 114.554 0.064 0.000 2.865 159 T HA 0.795 5.140 4.350 -0.008 0.000 0.294 159 T C -1.376 173.417 174.700 0.154 0.000 1.119 159 T CA -0.870 61.293 62.100 0.105 0.000 1.007 159 T CB 1.636 70.549 68.868 0.075 0.000 1.225 159 T HN 0.384 nan 8.240 nan 0.000 0.515 160 V N 0.656 120.697 119.914 0.212 0.000 2.808 160 V HA 0.600 4.715 4.120 -0.008 0.000 0.308 160 V C -0.473 175.823 176.094 0.336 0.000 1.099 160 V CA -1.059 61.382 62.300 0.235 0.000 0.920 160 V CB 1.916 33.863 31.823 0.206 0.000 1.014 160 V HN 1.198 nan 8.190 nan 0.000 0.425 161 K N 4.484 125.047 120.400 0.272 0.000 2.448 161 K HA 0.147 4.462 4.320 -0.008 0.000 0.278 161 K C -1.180 175.662 176.600 0.404 0.000 1.009 161 K CA 0.071 56.503 56.287 0.242 0.000 0.995 161 K CB 0.496 32.891 32.500 -0.175 0.000 0.917 161 K HN 0.673 nan 8.250 nan 0.000 0.481 162 W N 3.447 124.836 121.300 0.147 0.000 2.962 162 W HA 0.356 5.012 4.660 -0.007 0.000 0.341 162 W C -1.616 174.943 176.519 0.067 0.000 1.155 162 W CA -0.783 56.544 57.345 -0.030 0.000 1.165 162 W CB 1.413 30.785 29.460 -0.146 0.000 1.435 162 W HN 0.507 nan 8.180 nan 0.000 0.546 163 D N 3.675 123.725 120.400 -0.583 0.000 2.408 163 D HA 0.202 4.838 4.640 -0.008 0.000 0.243 163 D C -0.658 175.074 176.300 -0.947 0.000 1.075 163 D CA -0.686 53.026 54.000 -0.480 0.000 0.832 163 D CB 1.921 42.696 40.800 -0.043 0.000 1.162 163 D HN 0.307 nan 8.370 nan 0.000 0.515 164 R N 2.470 122.502 120.500 -0.780 0.000 2.340 164 R HA 0.285 4.621 4.340 -0.008 0.000 0.300 164 R C -0.438 175.675 176.300 -0.311 0.000 1.069 164 R CA -0.306 55.402 56.100 -0.653 0.000 0.984 164 R CB 0.652 30.727 30.300 -0.375 0.000 1.003 164 R HN 0.330 nan 8.270 nan 0.000 0.459 165 R N 3.450 123.823 120.500 -0.212 0.000 2.422 165 R HA 0.100 4.435 4.340 -0.008 0.000 0.307 165 R C -1.203 175.044 176.300 -0.089 0.000 1.004 165 R CA -0.829 55.143 56.100 -0.214 0.000 0.882 165 R CB 1.402 31.426 30.300 -0.460 0.000 1.164 165 R HN 0.682 nan 8.270 nan 0.000 0.489 166 D N 1.125 121.485 120.400 -0.065 0.000 2.531 166 D HA 0.059 4.694 4.640 -0.008 0.000 0.239 166 D C 1.302 177.596 176.300 -0.011 0.000 1.144 166 D CA 2.192 56.180 54.000 -0.022 0.000 0.869 166 D CB 0.573 41.359 40.800 -0.023 0.000 1.160 166 D HN 0.741 nan 8.370 nan 0.000 0.484 167 G N 2.812 111.624 108.800 0.020 0.000 2.189 167 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.267 167 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.267 167 G C 0.183 175.102 174.900 0.031 0.000 0.975 167 G CA 0.366 45.482 45.100 0.027 0.000 0.644 167 G HN 0.595 nan 8.290 nan 0.000 0.537 168 Q N 0.630 120.449 119.800 0.032 0.000 2.271 168 Q HA 0.557 4.892 4.340 -0.008 0.000 0.258 168 Q C -0.154 175.922 176.000 0.128 0.000 0.936 168 Q CA -0.350 55.488 55.803 0.058 0.000 0.909 168 Q CB 1.538 30.260 28.738 -0.027 0.000 1.253 168 Q HN 0.238 nan 8.270 nan 0.000 0.440 169 S N 2.121 117.877 115.700 0.094 0.000 2.531 169 S HA 0.203 4.668 4.470 -0.008 0.000 0.279 169 S C -0.497 174.090 174.600 -0.022 0.000 1.305 169 S CA -0.449 57.756 58.200 0.008 0.000 1.058 169 S CB 0.300 63.510 63.200 0.017 0.000 0.899 169 S HN 0.363 nan 8.310 nan 0.000 0.493 170 L N 4.641 125.657 121.223 -0.345 0.000 2.296 170 L HA 0.455 4.790 4.340 -0.008 0.000 0.286 170 L C -0.704 175.915 176.870 -0.418 0.000 1.023 170 L CA -0.340 54.189 54.840 -0.519 0.000 0.812 170 L CB 0.925 42.474 42.059 -0.849 0.000 1.223 170 L HN 0.472 nan 8.230 nan 0.000 0.421 171 N N 4.692 123.234 118.700 -0.265 0.000 2.434 171 N HA 0.450 5.185 4.740 -0.008 0.000 0.272 171 N C -1.133 174.225 175.510 -0.253 0.000 1.040 171 N CA -0.278 52.654 53.050 -0.195 0.000 0.956 171 N CB 2.108 40.536 38.487 -0.097 0.000 1.108 171 N HN 0.347 nan 8.380 nan 0.000 0.481 172 V N 2.262 121.934 119.914 -0.403 0.000 2.735 172 V HA 0.455 4.570 4.120 -0.008 0.000 0.310 172 V C -0.468 175.349 176.094 -0.462 0.000 1.061 172 V CA -0.907 61.096 62.300 -0.494 0.000 0.913 172 V CB 2.122 33.412 31.823 -0.889 0.000 1.005 172 V HN 0.433 nan 8.190 nan 0.000 0.428 173 L N 5.339 126.432 121.223 -0.217 0.000 2.372 173 L HA 0.755 5.090 4.340 -0.008 0.000 0.274 173 L C -0.849 176.010 176.870 -0.018 0.000 0.988 173 L CA -0.096 54.678 54.840 -0.110 0.000 0.833 173 L CB 1.807 43.832 42.059 -0.057 0.000 1.236 173 L HN 0.461 nan 8.230 nan 0.000 0.410 174 V N 4.063 124.003 119.914 0.043 0.000 2.448 174 V HA 0.699 4.814 4.120 -0.008 0.000 0.295 174 V C -0.139 176.039 176.094 0.141 0.000 1.025 174 V CA -0.309 62.087 62.300 0.158 0.000 0.859 174 V CB 1.819 33.817 31.823 0.291 0.000 0.988 174 V HN 0.852 nan 8.190 nan 0.000 0.431 175 T N 5.240 119.830 114.554 0.060 0.000 2.886 175 T HA 0.586 4.931 4.350 -0.008 0.000 0.292 175 T C -1.179 173.404 174.700 -0.196 0.000 1.012 175 T CA -0.313 61.734 62.100 -0.087 0.000 0.982 175 T CB 1.616 70.431 68.868 -0.088 0.000 1.018 175 T HN 0.429 nan 8.240 nan 0.000 0.451 176 F N 3.657 123.188 119.950 -0.697 0.000 2.477 176 F HA 0.558 5.080 4.527 -0.008 0.000 0.335 176 F C -0.485 175.068 175.800 -0.412 0.000 1.130 176 F CA -1.129 56.472 58.000 -0.666 0.000 0.948 176 F CB 1.148 39.420 39.000 -1.213 0.000 1.154 176 F HN 0.395 nan 8.300 nan 0.000 0.439 177 N N 8.348 126.452 118.700 -0.993 0.000 2.469 177 N HA 0.315 5.050 4.740 -0.008 0.000 0.253 177 N C -2.060 172.826 175.510 -1.039 0.000 0.970 177 N CA -2.348 50.255 53.050 -0.746 0.000 0.940 177 N CB 2.053 40.283 38.487 -0.429 0.000 1.128 177 N HN 0.357 nan 8.380 nan 0.000 0.503 178 P HA -0.098 nan 4.420 nan 0.000 0.223 178 P C 1.172 178.318 177.300 -0.257 0.000 1.151 178 P CA 0.714 63.552 63.100 -0.437 0.000 0.787 178 P CB 0.588 32.226 31.700 -0.104 0.000 0.788 179 S N 0.040 115.597 115.700 -0.239 0.000 2.368 179 S HA -0.083 4.383 4.470 -0.008 0.000 0.224 179 S C 1.911 176.420 174.600 -0.152 0.000 1.029 179 S CA 2.209 60.319 58.200 -0.150 0.000 0.988 179 S CB -0.942 62.182 63.200 -0.125 0.000 0.838 179 S HN 0.372 nan 8.310 nan 0.000 0.462 180 T N -2.125 112.304 114.554 -0.209 0.000 3.014 180 T HA 0.349 4.694 4.350 -0.008 0.000 0.250 180 T C 0.704 175.296 174.700 -0.180 0.000 1.060 180 T CA 0.017 62.015 62.100 -0.170 0.000 1.040 180 T CB -0.208 68.565 68.868 -0.159 0.000 0.971 180 T HN 0.487 nan 8.240 nan 0.000 0.497 181 R N 0.799 121.122 120.500 -0.295 0.000 3.878 181 R HA -0.099 4.236 4.340 -0.008 0.000 0.330 181 R C -1.023 175.230 176.300 -0.078 0.000 1.186 181 R CA 0.483 56.466 56.100 -0.194 0.000 0.885 181 R CB -2.209 28.097 30.300 0.011 0.000 1.377 181 R HN 0.444 nan 8.270 nan 0.000 0.523 182 N N 1.187 119.757 118.700 -0.217 0.000 2.455 182 N HA 0.204 4.940 4.740 -0.008 0.000 0.280 182 N C -0.565 174.952 175.510 0.012 0.000 1.055 182 N CA -0.368 52.641 53.050 -0.068 0.000 0.961 182 N CB 1.337 39.769 38.487 -0.091 0.000 1.121 182 N HN 0.023 nan 8.380 nan 0.000 0.476 183 L N 3.231 124.575 121.223 0.202 0.000 2.262 183 L HA 0.382 4.717 4.340 -0.008 0.000 0.288 183 L C -0.718 176.249 176.870 0.162 0.000 1.035 183 L CA -0.290 54.709 54.840 0.265 0.000 0.820 183 L CB 0.392 42.664 42.059 0.354 0.000 1.204 183 L HN 0.346 nan 8.230 nan 0.000 0.424 184 D N 4.437 124.894 120.400 0.095 0.000 2.192 184 D HA 0.488 5.123 4.640 -0.008 0.000 0.246 184 D C -0.863 175.495 176.300 0.098 0.000 1.042 184 D CA -0.137 53.909 54.000 0.077 0.000 0.847 184 D CB 2.627 43.441 40.800 0.023 0.000 1.186 184 D HN 0.263 nan 8.370 nan 0.000 0.461 185 V N 1.879 121.853 119.914 0.100 0.000 2.531 185 V HA 0.402 4.518 4.120 -0.008 0.000 0.301 185 V C -0.142 176.005 176.094 0.088 0.000 1.034 185 V CA -0.775 61.590 62.300 0.109 0.000 0.865 185 V CB 2.152 34.045 31.823 0.116 0.000 0.995 185 V HN 0.283 nan 8.190 nan 0.000 0.424 186 V N 3.704 123.660 119.914 0.071 0.000 2.525 186 V HA 0.864 4.980 4.120 -0.008 0.000 0.299 186 V C 0.032 176.158 176.094 0.054 0.000 1.034 186 V CA -0.405 61.933 62.300 0.063 0.000 0.863 186 V CB 1.742 33.582 31.823 0.028 0.000 0.999 186 V HN 1.023 nan 8.190 nan 0.000 0.423 187 A N 3.573 126.461 122.820 0.113 0.000 2.371 187 A HA 0.999 5.314 4.320 -0.008 0.000 0.311 187 A C -0.146 177.516 177.584 0.130 0.000 1.068 187 A CA -0.393 51.693 52.037 0.082 0.000 0.744 187 A CB 1.897 20.973 19.000 0.127 0.000 1.239 187 A HN 1.002 nan 8.150 nan 0.000 0.435 188 T N -0.803 113.749 114.554 -0.003 0.000 2.916 188 T HA 0.678 5.023 4.350 -0.008 0.000 0.305 188 T C -0.858 173.803 174.700 -0.065 0.000 1.119 188 T CA -0.455 61.659 62.100 0.023 0.000 1.008 188 T CB 0.689 69.574 68.868 0.028 0.000 1.129 188 T HN 0.433 nan 8.240 nan 0.000 0.480 189 Y N 1.011 121.409 120.300 0.163 0.000 2.374 189 Y HA 0.388 4.933 4.550 -0.007 0.000 0.322 189 Y C 2.362 178.296 175.900 0.056 0.000 1.275 189 Y CA -0.169 57.995 58.100 0.106 0.000 1.307 189 Y CB 1.460 39.999 38.460 0.133 0.000 1.282 189 Y HN 0.923 nan 8.280 nan 0.000 0.509 190 S N -0.840 114.994 115.700 0.225 0.000 2.440 190 S HA -0.211 4.255 4.470 -0.008 0.000 0.238 190 S C 1.029 175.686 174.600 0.095 0.000 1.010 190 S CA 1.507 59.778 58.200 0.118 0.000 0.972 190 S CB -0.435 62.819 63.200 0.089 0.000 0.774 190 S HN 0.834 nan 8.310 nan 0.000 0.501 191 D N 0.317 120.784 120.400 0.112 0.000 2.349 191 D HA 0.239 4.874 4.640 -0.008 0.000 0.224 191 D C 1.429 177.768 176.300 0.065 0.000 1.029 191 D CA 0.661 54.703 54.000 0.070 0.000 0.879 191 D CB -0.568 40.261 40.800 0.049 0.000 0.906 191 D HN 0.604 nan 8.370 nan 0.000 0.528 192 G N -0.420 108.431 108.800 0.085 0.000 2.213 192 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.236 192 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.236 192 G C 0.437 175.365 174.900 0.047 0.000 0.991 192 G CA 0.131 45.264 45.100 0.054 0.000 0.629 192 G HN 0.429 nan 8.290 nan 0.000 0.517 193 T N 1.877 116.485 114.554 0.091 0.000 2.871 193 T HA 0.384 4.729 4.350 -0.008 0.000 0.296 193 T C 0.464 175.138 174.700 -0.042 0.000 0.998 193 T CA 0.632 62.750 62.100 0.030 0.000 1.162 193 T CB 1.079 70.045 68.868 0.163 0.000 0.947 193 T HN 0.569 nan 8.240 nan 0.000 0.536 194 R N 2.321 122.686 120.500 -0.225 0.000 2.637 194 R HA 0.504 4.840 4.340 -0.008 0.000 0.291 194 R C -1.614 174.451 176.300 -0.392 0.000 0.963 194 R CA -0.745 55.247 56.100 -0.181 0.000 0.901 194 R CB 1.070 31.327 30.300 -0.071 0.000 1.160 194 R HN 0.602 nan 8.270 nan 0.000 0.457 195 Y N 1.107 121.465 120.300 0.097 0.000 2.442 195 Y HA 0.385 4.930 4.550 -0.008 0.000 0.344 195 Y C -0.458 175.485 175.900 0.071 0.000 0.976 195 Y CA -0.807 57.361 58.100 0.114 0.000 1.040 195 Y CB 2.402 40.967 38.460 0.175 0.000 1.228 195 Y HN 0.456 nan 8.280 nan 0.000 0.451 196 E N 1.838 122.156 120.200 0.196 0.000 2.293 196 E HA 0.731 5.077 4.350 -0.008 0.000 0.270 196 E C -1.672 175.000 176.600 0.120 0.000 0.879 196 E CA -1.086 55.391 56.400 0.128 0.000 0.756 196 E CB 3.455 33.202 29.700 0.079 0.000 1.208 196 E HN 0.349 nan 8.360 nan 0.000 0.428 197 V N 1.621 121.596 119.914 0.102 0.000 2.969 197 V HA 0.645 4.760 4.120 -0.008 0.000 0.304 197 V C -1.611 174.547 176.094 0.106 0.000 1.192 197 V CA -0.251 62.110 62.300 0.101 0.000 0.962 197 V CB 2.170 34.047 31.823 0.090 0.000 1.045 197 V HN 0.863 nan 8.190 nan 0.000 0.428 198 S N 5.212 120.985 115.700 0.123 0.000 2.618 198 S HA 0.894 5.360 4.470 -0.008 0.000 0.277 198 S C -1.400 173.334 174.600 0.223 0.000 1.138 198 S CA -0.700 57.586 58.200 0.143 0.000 0.844 198 S CB 2.135 65.386 63.200 0.086 0.000 1.127 198 S HN 1.588 nan 8.310 nan 0.000 0.474 199 Y N -0.000 120.338 120.300 0.064 0.000 2.521 199 Y HA 0.484 5.029 4.550 -0.008 0.000 0.332 199 Y C -1.244 174.702 175.900 0.077 0.000 1.121 199 Y CA -0.457 57.681 58.100 0.063 0.000 1.037 199 Y CB 1.538 40.038 38.460 0.068 0.000 1.330 199 Y HN 0.983 nan 8.280 nan 0.000 0.452 200 E N 4.518 124.409 120.200 -0.515 0.000 2.229 200 E HA 0.563 4.909 4.350 -0.008 0.000 0.283 200 E C -1.866 174.583 176.600 -0.251 0.000 1.030 200 E CA -0.511 55.717 56.400 -0.286 0.000 0.836 200 E CB 1.436 30.968 29.700 -0.279 0.000 1.068 200 E HN 0.529 nan 8.360 nan 0.000 0.401 201 V N 4.155 124.132 119.914 0.104 0.000 2.851 201 V HA 0.196 4.311 4.120 -0.008 0.000 0.307 201 V C -1.703 174.496 176.094 0.175 0.000 1.129 201 V CA -0.823 61.588 62.300 0.185 0.000 0.932 201 V CB 2.250 34.263 31.823 0.316 0.000 1.024 201 V HN 0.815 nan 8.190 nan 0.000 0.426 202 D N 4.294 124.740 120.400 0.077 0.000 2.411 202 D HA 0.291 4.927 4.640 -0.008 0.000 0.225 202 D C 1.185 177.438 176.300 -0.079 0.000 1.156 202 D CA 0.302 54.314 54.000 0.020 0.000 0.874 202 D CB 1.605 42.384 40.800 -0.035 0.000 1.034 202 D HN 0.573 nan 8.370 nan 0.000 0.502 203 V N 2.759 122.587 119.914 -0.144 0.000 2.469 203 V HA -0.242 3.873 4.120 -0.008 0.000 0.251 203 V C 2.052 177.943 176.094 -0.338 0.000 1.064 203 V CA 1.222 63.382 62.300 -0.234 0.000 1.066 203 V CB -0.689 30.935 31.823 -0.331 0.000 0.667 203 V HN 0.440 nan 8.190 nan 0.000 0.461 204 R N 1.971 122.111 120.500 -0.600 0.000 2.127 204 R HA -0.092 4.243 4.340 -0.008 0.000 0.238 204 R C 2.459 178.390 176.300 -0.615 0.000 1.134 204 R CA 1.728 57.103 56.100 -1.208 0.000 0.975 204 R CB -0.577 28.932 30.300 -1.318 0.000 0.865 204 R HN 0.808 nan 8.270 nan 0.000 0.447 205 S N -0.852 114.663 115.700 -0.309 0.000 2.593 205 S HA 0.082 4.547 4.470 -0.008 0.000 0.217 205 S C 1.535 176.106 174.600 -0.048 0.000 0.966 205 S CA -0.008 58.111 58.200 -0.136 0.000 0.914 205 S CB 0.596 63.742 63.200 -0.090 0.000 0.776 205 S HN 0.026 nan 8.310 nan 0.000 0.523 206 V N 0.202 120.089 119.914 -0.046 0.000 3.090 206 V HA 0.443 4.558 4.120 -0.008 0.000 0.237 206 V C 0.406 176.534 176.094 0.056 0.000 1.209 206 V CA 0.314 62.620 62.300 0.010 0.000 1.209 206 V CB 0.014 31.838 31.823 0.003 0.000 0.971 206 V HN 0.379 nan 8.190 nan 0.000 0.477 207 L N 1.678 122.957 121.223 0.094 0.000 2.323 207 L HA 0.528 4.864 4.340 -0.008 0.000 0.265 207 L C -2.437 174.680 176.870 0.412 0.000 1.012 207 L CA -1.910 53.041 54.840 0.184 0.000 0.820 207 L CB 2.328 44.473 42.059 0.142 0.000 1.334 207 L HN 0.020 nan 8.230 nan 0.000 0.427 208 P HA 0.097 nan 4.420 nan 0.000 0.277 208 P C -0.209 177.185 177.300 0.157 0.000 1.276 208 P CA -0.261 63.009 63.100 0.283 0.000 0.788 208 P CB 0.855 32.640 31.700 0.141 0.000 1.114 209 E N -0.676 119.290 120.200 -0.390 0.000 2.110 209 E HA -0.134 4.211 4.350 -0.008 0.000 0.193 209 E C -0.050 176.327 176.600 -0.372 0.000 0.988 209 E CA 1.421 57.298 56.400 -0.871 0.000 0.804 209 E CB -0.112 29.091 29.700 -0.828 0.000 0.745 209 E HN 0.462 nan 8.360 nan 0.000 0.458 210 W N 0.595 121.829 121.300 -0.110 0.000 2.573 210 W HA 0.399 5.057 4.660 -0.004 0.000 0.326 210 W C -0.220 176.285 176.519 -0.024 0.000 1.049 210 W CA -0.752 56.563 57.345 -0.051 0.000 1.220 210 W CB 1.310 30.695 29.460 -0.125 0.000 1.373 210 W HN -0.243 nan 8.180 nan 0.000 0.507 211 V N -0.045 119.991 119.914 0.203 0.000 3.165 211 V HA 0.705 4.820 4.120 -0.008 0.000 0.309 211 V C -0.796 175.319 176.094 0.036 0.000 1.267 211 V CA -1.829 60.520 62.300 0.082 0.000 1.067 211 V CB 2.206 34.039 31.823 0.017 0.000 1.082 211 V HN 0.576 nan 8.190 nan 0.000 0.451 212 R N 0.059 120.519 120.500 -0.068 0.000 2.803 212 R HA 0.866 5.201 4.340 -0.008 0.000 0.276 212 R C -1.231 174.887 176.300 -0.304 0.000 0.978 212 R CA -0.578 55.450 56.100 -0.121 0.000 0.939 212 R CB 2.348 32.580 30.300 -0.113 0.000 1.179 212 R HN 1.018 nan 8.270 nan 0.000 0.472 213 V N -1.342 118.388 119.914 -0.307 0.000 2.864 213 V HA 1.023 5.138 4.120 -0.008 0.000 0.314 213 V C 0.042 175.863 176.094 -0.455 0.000 1.073 213 V CA -0.364 61.631 62.300 -0.509 0.000 0.956 213 V CB 1.675 33.275 31.823 -0.372 0.000 1.023 213 V HN 0.965 nan 8.190 nan 0.000 0.435 214 G N 1.513 109.725 108.800 -0.981 0.000 2.435 214 G HA2 0.636 4.592 3.960 -0.008 0.000 0.296 214 G HA3 0.636 4.592 3.960 -0.008 0.000 0.296 214 G C -2.098 172.155 174.900 -1.079 0.000 1.240 214 G CA -0.638 43.969 45.100 -0.820 0.000 0.872 214 G HN 0.719 nan 8.290 nan 0.000 0.480 215 F N -0.137 119.609 119.950 -0.341 0.000 2.588 215 F HA 0.843 5.364 4.527 -0.009 0.000 0.314 215 F C 0.385 176.225 175.800 0.067 0.000 1.069 215 F CA -0.758 57.161 58.000 -0.135 0.000 0.931 215 F CB 2.661 41.428 39.000 -0.388 0.000 1.260 215 F HN 0.539 nan 8.300 nan 0.000 0.465 216 S N 0.983 116.758 115.700 0.124 0.000 2.549 216 S HA 0.949 5.414 4.470 -0.008 0.000 0.280 216 S C -1.463 173.051 174.600 -0.142 0.000 1.109 216 S CA -0.266 57.875 58.200 -0.097 0.000 0.905 216 S CB 1.563 64.514 63.200 -0.416 0.000 1.081 216 S HN 1.104 nan 8.310 nan 0.000 0.477 217 A N 1.635 124.333 122.820 -0.204 0.000 2.594 217 A HA 0.991 5.306 4.320 -0.008 0.000 0.295 217 A C -0.952 176.425 177.584 -0.346 0.000 1.071 217 A CA -0.171 51.652 52.037 -0.357 0.000 0.685 217 A CB 1.197 19.903 19.000 -0.491 0.000 1.285 217 A HN 1.772 nan 8.150 nan 0.000 0.405 218 A N 0.048 122.623 122.820 -0.409 0.000 2.612 218 A HA 0.889 5.204 4.320 -0.008 0.000 0.293 218 A C -0.718 176.807 177.584 -0.099 0.000 1.075 218 A CA -0.258 51.659 52.037 -0.201 0.000 0.680 218 A CB 1.331 20.268 19.000 -0.105 0.000 1.279 218 A HN 1.521 nan 8.150 nan 0.000 0.411 219 S N -0.548 115.155 115.700 0.005 0.000 2.571 219 S HA 0.692 5.157 4.470 -0.008 0.000 0.284 219 S C 0.548 175.164 174.600 0.027 0.000 1.128 219 S CA -0.005 58.244 58.200 0.081 0.000 0.970 219 S CB 1.767 65.080 63.200 0.188 0.000 1.039 219 S HN 1.430 nan 8.310 nan 0.000 0.485 220 G N 1.163 109.950 108.800 -0.022 0.000 3.380 220 G HA2 0.243 4.199 3.960 -0.008 0.000 0.188 220 G HA3 0.243 4.199 3.960 -0.008 0.000 0.188 220 G C 0.473 175.360 174.900 -0.022 0.000 1.892 220 G CA -0.222 44.854 45.100 -0.040 0.000 0.912 220 G HN 0.669 nan 8.290 nan 0.000 0.609 221 E N 0.068 120.223 120.200 -0.075 0.000 2.285 221 E HA 0.041 4.387 4.350 -0.008 0.000 0.194 221 E C 0.466 177.078 176.600 0.019 0.000 0.997 221 E CA 0.415 56.804 56.400 -0.017 0.000 0.845 221 E CB 0.219 29.895 29.700 -0.040 0.000 0.782 221 E HN 0.195 nan 8.360 nan 0.000 0.491 222 Q N 0.096 119.804 119.800 -0.153 0.000 2.226 222 Q HA 0.353 4.688 4.340 -0.008 0.000 0.256 222 Q C -0.729 175.220 176.000 -0.086 0.000 0.962 222 Q CA -0.502 55.153 55.803 -0.248 0.000 0.887 222 Q CB 1.518 29.977 28.738 -0.465 0.000 1.282 222 Q HN 0.075 nan 8.270 nan 0.000 0.449 223 Y N -1.896 118.378 120.300 -0.044 0.000 2.655 223 Y HA 0.671 5.216 4.550 -0.008 0.000 0.336 223 Y C -0.769 175.142 175.900 0.018 0.000 1.154 223 Y CA -1.180 56.926 58.100 0.010 0.000 1.055 223 Y CB 1.412 39.878 38.460 0.010 0.000 1.295 223 Y HN 0.588 nan 8.280 nan 0.000 0.465 224 Q N -0.826 119.091 119.800 0.195 0.000 2.791 224 Q HA 0.449 4.784 4.340 -0.008 0.000 0.280 224 Q C -1.665 174.316 176.000 -0.032 0.000 0.928 224 Q CA -0.952 54.873 55.803 0.035 0.000 0.819 224 Q CB 1.625 30.306 28.738 -0.095 0.000 1.552 224 Q HN 0.910 nan 8.270 nan 0.000 0.410 225 T N -0.901 113.626 114.554 -0.046 0.000 2.904 225 T HA 0.477 4.823 4.350 -0.008 0.000 0.290 225 T C -0.601 173.985 174.700 -0.190 0.000 1.018 225 T CA -0.237 61.858 62.100 -0.008 0.000 1.075 225 T CB 0.370 69.262 68.868 0.039 0.000 0.986 225 T HN 0.607 nan 8.240 nan 0.000 0.523 226 H N 0.389 119.509 119.070 0.082 0.000 2.791 226 H HA 0.401 4.952 4.556 -0.008 0.000 0.272 226 H C -0.415 174.938 175.328 0.043 0.000 1.188 226 H CA -0.545 55.548 56.048 0.076 0.000 1.436 226 H CB 0.632 30.404 29.762 0.017 0.000 1.467 226 H HN 0.653 nan 8.280 nan 0.000 0.500 227 T N 3.726 118.375 114.554 0.157 0.000 2.738 227 T HA 0.178 4.523 4.350 -0.008 0.000 0.298 227 T C 0.005 174.771 174.700 0.110 0.000 0.962 227 T CA -0.632 61.532 62.100 0.106 0.000 0.972 227 T CB 0.507 69.439 68.868 0.106 0.000 0.928 227 T HN 0.217 nan 8.240 nan 0.000 0.474 228 L N 4.074 125.279 121.223 -0.031 0.000 2.278 228 L HA 0.358 4.693 4.340 -0.008 0.000 0.287 228 L C 0.963 177.879 176.870 0.077 0.000 1.072 228 L CA 0.312 55.091 54.840 -0.102 0.000 0.819 228 L CB 0.392 42.151 42.059 -0.500 0.000 1.176 228 L HN 0.616 nan 8.230 nan 0.000 0.435 229 E N 1.868 122.200 120.200 0.221 0.000 2.216 229 E HA 0.125 4.470 4.350 -0.008 0.000 0.192 229 E C -0.120 176.721 176.600 0.402 0.000 0.973 229 E CA 0.631 57.211 56.400 0.299 0.000 0.851 229 E CB 0.331 30.150 29.700 0.198 0.000 0.804 229 E HN 0.732 nan 8.360 nan 0.000 0.477 230 S N -0.831 115.122 115.700 0.421 0.000 2.565 230 S HA 0.550 5.015 4.470 -0.008 0.000 0.269 230 S C -2.060 172.879 174.600 0.566 0.000 1.153 230 S CA -1.065 57.356 58.200 0.367 0.000 0.835 230 S CB 1.782 65.120 63.200 0.230 0.000 1.122 230 S HN 0.218 nan 8.310 nan 0.000 0.462 231 W N 1.898 123.387 121.300 0.315 0.000 3.800 231 W HA 0.630 5.287 4.660 -0.006 0.000 0.299 231 W C -1.663 175.122 176.519 0.443 0.000 1.231 231 W CA -0.153 57.470 57.345 0.463 0.000 1.232 231 W CB 1.269 31.084 29.460 0.592 0.000 1.291 231 W HN 1.309 nan 8.180 nan 0.000 0.514 232 S N 4.768 120.651 115.700 0.305 0.000 2.536 232 S HA 0.885 5.350 4.470 -0.008 0.000 0.287 232 S C -1.622 172.824 174.600 -0.257 0.000 1.101 232 S CA -0.618 57.521 58.200 -0.101 0.000 0.950 232 S CB 2.558 65.743 63.200 -0.025 0.000 1.056 232 S HN 0.709 nan 8.310 nan 0.000 0.481 233 F N 1.049 120.457 119.950 -0.903 0.000 2.601 233 F HA 0.750 5.272 4.527 -0.009 0.000 0.309 233 F C -0.785 174.596 175.800 -0.699 0.000 1.089 233 F CA 0.010 57.531 58.000 -0.800 0.000 0.940 233 F CB 2.262 40.552 39.000 -1.183 0.000 1.273 233 F HN 0.884 nan 8.300 nan 0.000 0.450 234 T N 3.069 117.038 114.554 -0.976 0.000 2.956 234 T HA 0.687 5.032 4.350 -0.008 0.000 0.312 234 T C -1.766 172.576 174.700 -0.597 0.000 1.151 234 T CA -0.236 61.531 62.100 -0.555 0.000 1.024 234 T CB 1.074 69.752 68.868 -0.316 0.000 1.140 234 T HN 1.043 nan 8.240 nan 0.000 0.473 235 S N 2.286 117.863 115.700 -0.206 0.000 2.536 235 S HA 0.819 5.284 4.470 -0.008 0.000 0.271 235 S C -1.154 173.463 174.600 0.028 0.000 1.134 235 S CA -0.730 57.456 58.200 -0.023 0.000 0.897 235 S CB 2.057 65.374 63.200 0.195 0.000 1.094 235 S HN 0.736 nan 8.310 nan 0.000 0.473 236 T N 2.820 117.391 114.554 0.028 0.000 2.991 236 T HA 0.400 4.745 4.350 -0.008 0.000 0.303 236 T C -0.534 174.157 174.700 -0.016 0.000 1.015 236 T CA -0.605 61.497 62.100 0.002 0.000 1.007 236 T CB 0.915 69.772 68.868 -0.018 0.000 1.034 236 T HN 0.679 nan 8.240 nan 0.000 0.446 237 L N 4.044 125.230 121.223 -0.061 0.000 2.410 237 L HA 0.439 4.775 4.340 -0.008 0.000 0.273 237 L C -0.441 176.332 176.870 -0.162 0.000 1.144 237 L CA -0.079 54.681 54.840 -0.134 0.000 0.863 237 L CB 0.226 42.146 42.059 -0.232 0.000 1.140 237 L HN 0.420 nan 8.230 nan 0.000 0.463 238 L N 3.205 124.334 121.223 -0.157 0.000 2.333 238 L HA 0.448 4.784 4.340 -0.008 0.000 0.263 238 L C -1.137 175.621 176.870 -0.187 0.000 1.014 238 L CA -0.916 53.835 54.840 -0.148 0.000 0.820 238 L CB 1.967 43.995 42.059 -0.053 0.000 1.352 238 L HN 0.269 nan 8.230 nan 0.000 0.421 239 Y N 0.258 120.553 120.300 -0.007 0.000 2.350 239 Y HA 0.333 4.878 4.550 -0.008 0.000 0.340 239 Y C 0.511 176.403 175.900 -0.014 0.000 1.006 239 Y CA -0.235 57.863 58.100 -0.004 0.000 1.166 239 Y CB 1.450 39.908 38.460 -0.003 0.000 1.168 239 Y HN 0.402 nan 8.280 nan 0.000 0.502 240 T N 2.862 117.494 114.554 0.129 0.000 2.929 240 T HA 0.897 5.242 4.350 -0.008 0.000 0.284 240 T C -0.376 174.356 174.700 0.053 0.000 1.014 240 T CA -0.411 61.723 62.100 0.056 0.000 1.051 240 T CB 1.434 70.309 68.868 0.012 0.000 1.028 240 T HN 0.803 nan 8.240 nan 0.000 0.485 241 A N 0.000 122.832 122.820 0.020 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486